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Approximate Excited-State Geometry Optimization with the State-Averaged Adaptive Sampling Configuration Interaction

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This study introduces a new method for calculating excited states using adaptive sampling configuration interaction self-consistent field (ASCI-SCF). The approach enables geometry optimization for thermally activated delayed fluorescence molecules.

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Theoretical chemistry

Background:

  • Selected configuration interaction (SCI) approximates full configuration interaction (FCI).
  • Adaptive sampling CI (ASCI) is a deterministic SCI method.
  • ASCI self-consistent field (ASCI-SCF) approximates complete active space self-consistent field (CASSCF) but is limited to ground states.

Purpose of the Study:

  • To extend ASCI-SCF to calculate excited states.
  • To develop analytical gradients for excited state geometry optimization.
  • To assess the method's utility for thermally activated delayed fluorescence (TADF) molecules.

Main Methods:

  • Implementation of the state-average (SA) ansatz within ASCI-SCF.
  • Derivation and implementation of approximate analytical gradients.
  • Application to calculate vertical and adiabatic excitation energies and optimize molecular geometries.

Main Results:

  • Successful implementation of SA-ASCI-SCF for excited state calculations.
  • Demonstrated ability to compute excitation energies.
  • Validated geometry optimization for TADF molecules.

Conclusions:

  • The developed SA-ASCI-SCF method with analytical gradients is applicable for excited state calculations.
  • This method provides a valuable tool for studying TADF molecules and their excited state properties.